============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 3 1.000 12.180 16.375 16.936 -99.200 -91.000 TRP 8 1.040 10.939 15.806 25.474 -99.200 -91.000 TRP6 8 1.020 11.013 18.152 25.769 -99.200 -91.000 PHE 19 1.000 27.870 23.025 22.915 -99.200 -91.000 HIS 21 0.900 20.246 27.206 28.621 -99.200 -91.000 TRP 22 1.040 13.774 22.449 29.975 -99.200 -91.000 TRP6 22 1.020 11.696 22.898 28.939 -99.200 -91.000 PHE 37 1.000 20.984 22.242 18.547 -99.200 -91.000 TYR 45 0.840 21.968 13.898 22.112 -99.200 -91.000 PHE 46 1.000 17.545 15.035 16.655 -99.200 -91.000 HIS 48 0.900 22.528 12.242 5.644 -99.200 -91.000 PHE 51 1.000 18.639 25.851 14.093 -99.200 -91.000 PHE 54 1.000 16.204 20.451 16.963 -99.200 -91.000 TYR 61 0.840 6.455 15.382 17.195 -99.200 -91.000 TRP 63 1.040 8.172 22.141 21.982 -99.200 -91.000 TRP6 63 1.020 8.748 23.270 23.981 -99.200 -91.000 HIS 64 0.900 5.193 26.364 16.133 -99.200 -91.000 TRP 82 1.040 17.719 30.382 15.737 -99.200 -91.000 TRP6 82 1.020 15.895 29.953 14.295 -99.200 -91.000 PHE 84 1.000 13.713 26.546 18.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fbsA1 PRO 195 HA 0.12 0.02 0.23 -0.51 4.44 4.30 1fbsA1 PRO 195 HB2 0.07 0.02 -0.07 -0.04 2.28 2.26 1fbsA1 PRO 195 HB3 0.10 0.05 0.06 -0.04 2.02 2.19 1fbsA1 PRO 195 HG2 0.08 -0.09 0.09 -0.04 2.03 2.06 1fbsA1 PRO 195 HG3 0.08 0.06 0.04 -0.04 2.03 2.17 1fbsA1 PRO 195 HD2 0.12 0.01 0.08 -0.04 3.68 3.85 1fbsA1 PRO 195 HD3 0.14 0.08 0.06 -0.04 3.65 3.89 1fbsA1 ALA 196 H 0.09 0.22 0.12 -0.55 8.40 8.29 1fbsA1 ALA 196 HA 0.03 0.12 0.55 -0.75 4.34 4.29 1fbsA1 ALA 196 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 1fbsA1 PHE 197 H 0.16 0.14 -0.09 -0.55 8.34 7.99 1fbsA1 PHE 197 HA 0.10 0.11 0.38 -0.75 4.62 4.45 1fbsA1 PHE 197 HB2 -0.01 0.03 0.07 -0.04 3.15 3.20 1fbsA1 PHE 197 HB3 -0.29 0.01 0.03 -0.04 3.06 2.77 1fbsA1 PHE 197 HD2 -0.29 0.02 -0.12 -0.04 7.28 6.85 1fbsA1 PHE 197 HE2 -0.51 0.02 -0.14 -0.04 7.38 6.72 1fbsA1 PHE 197 HZ -1.03 0.01 -0.11 -0.04 7.32 6.15 1fbsA1 VAL 198 H -0.17 0.13 -0.34 -0.55 8.24 7.31 1fbsA1 VAL 198 HA -0.55 0.07 0.32 -0.75 4.13 3.21 1fbsA1 VAL 198 HB -0.01 0.13 0.07 -0.04 2.12 2.27 1fbsA1 VAL 198 HG13 0.27 0.01 -0.11 -0.04 0.97 1.09 1fbsA1 VAL 198 HG23 -0.29 -0.00 0.02 -0.04 0.95 0.63 1fbsA1 ASN 199 H -0.04 0.26 -0.17 -0.55 8.53 8.03 1fbsA1 ASN 199 HA 0.10 0.03 0.38 -0.75 4.76 4.51 1fbsA1 ASN 199 HB2 -0.01 0.09 0.11 -0.04 2.88 3.03 1fbsA1 ASN 199 HB3 0.02 0.00 0.00 -0.04 2.79 2.77 1fbsA1 ASN 199 HD21 0.05 0.00 0.00 -0.04 7.03 7.05 1fbsA1 ASN 199 HD22 0.05 0.00 0.01 -0.04 7.74 7.76 1fbsA1 LYS 200 H -0.15 0.41 -0.27 -0.55 8.42 7.85 1fbsA1 LYS 200 HA -0.16 0.03 0.38 -0.75 4.32 3.82 1fbsA1 LYS 200 HB2 -0.17 0.09 0.18 -0.04 1.87 1.92 1fbsA1 LYS 200 HB3 -0.61 -0.02 -0.07 -0.04 1.79 1.05 1fbsA1 LYS 200 HG2 -0.22 -0.02 0.04 -0.04 1.46 1.22 1fbsA1 LYS 200 HG3 -0.12 0.09 0.06 -0.04 1.46 1.44 1fbsA1 LYS 200 HD2 -0.08 -0.11 -0.05 -0.04 1.69 1.41 1fbsA1 LYS 200 HD3 -1.14 0.13 -0.00 -0.04 1.68 0.62 1fbsA1 LYS 200 HE2 -0.19 0.01 0.05 -0.04 2.99 2.82 1fbsA1 LYS 200 HE3 -0.07 -0.10 -0.02 -0.04 2.99 2.76 1fbsA1 LEU 201 H -0.57 0.71 -0.07 -0.55 8.37 7.89 1fbsA1 LEU 201 HA -0.37 -0.00 0.35 -0.75 4.35 3.57 1fbsA1 LEU 201 HB2 -1.33 0.00 0.04 -0.04 1.64 0.31 1fbsA1 LEU 201 HB3 -1.24 0.13 0.16 -0.04 1.64 0.65 1fbsA1 LEU 201 HG -1.70 -0.03 -0.31 -0.04 1.64 -0.43 1fbsA1 LEU 201 HD13 -0.61 -0.02 -0.06 -0.04 0.93 0.21 1fbsA1 LEU 201 HD23 -1.37 -0.00 -0.08 -0.04 0.89 -0.60 1fbsA1 TRP 202 H -0.47 0.57 -0.08 -0.55 7.97 7.45 1fbsA1 TRP 202 HA -0.11 -0.02 0.48 -0.75 4.62 4.22 1fbsA1 TRP 202 HB2 -0.05 0.09 0.08 -0.04 3.23 3.30 1fbsA1 TRP 202 HB3 0.01 -0.03 0.01 -0.04 3.23 3.17 1fbsA1 TRP 202 HD1 -0.03 -0.02 -0.11 -0.04 7.22 7.02 1fbsA1 TRP 202 HE1 0.05 -0.01 -0.03 -0.04 10.20 10.17 1fbsA1 TRP 202 HE3 -0.02 -0.06 -0.05 -0.04 7.59 7.42 1fbsA1 TRP 202 HZ2 0.31 0.04 -0.05 -0.04 7.44 7.70 1fbsA1 TRP 202 HZ3 -0.36 -0.01 -0.11 -0.04 7.13 6.60 1fbsA1 TRP 202 HH2 -0.10 0.01 -0.09 -0.04 7.19 6.97 1fbsA1 SER 203 H -0.00 0.71 -0.11 -0.55 8.46 8.51 1fbsA1 SER 203 HA 0.06 -0.02 0.35 -0.75 4.49 4.13 1fbsA1 SER 203 HB2 0.03 -0.04 0.09 -0.04 3.95 4.00 1fbsA1 SER 203 HB3 -0.05 0.09 0.13 -0.04 3.93 4.06 1fbsA1 MET 204 H -0.25 0.25 -0.74 -0.55 8.47 7.18 1fbsA1 MET 204 HA -0.69 0.07 0.66 -0.75 4.52 3.81 1fbsA1 MET 204 HB2 -1.11 -0.01 0.01 -0.04 2.15 0.99 1fbsA1 MET 204 HB3 -0.37 0.16 0.17 -0.04 2.03 1.96 1fbsA1 MET 204 HG2 -0.16 0.02 -0.29 -0.04 2.63 2.15 1fbsA1 MET 204 HG3 -0.51 -0.04 -0.05 -0.04 2.56 1.92 1fbsA1 MET 204 HE3 0.01 -0.00 -0.09 -0.04 2.10 1.97 1fbsA1 VAL 205 H -0.15 0.70 0.21 -0.55 8.24 8.46 1fbsA1 VAL 205 HA -0.07 0.10 0.35 -0.75 4.13 3.76 1fbsA1 VAL 205 HB 0.11 -0.02 0.07 -0.04 2.12 2.24 1fbsA1 VAL 205 HG13 -0.33 -0.02 -0.24 -0.04 0.97 0.34 1fbsA1 VAL 205 HG23 -0.39 0.03 -0.06 -0.04 0.95 0.48 1fbsA1 ASN 206 H 0.18 0.61 -0.06 -0.55 8.53 8.72 1fbsA1 ASN 206 HA 0.23 0.12 0.63 -0.75 4.76 4.98 1fbsA1 ASN 206 HB2 0.19 0.17 0.06 -0.04 2.88 3.25 1fbsA1 ASN 206 HB3 0.15 -0.07 0.15 -0.04 2.79 2.99 1fbsA1 ASN 206 HD21 0.09 -0.03 -0.03 -0.04 7.03 7.02 1fbsA1 ASN 206 HD22 0.17 0.01 -0.01 -0.04 7.74 7.88 1fbsA1 ASP 207 H 0.07 0.38 -0.75 -0.55 8.40 7.55 1fbsA1 ASP 207 HA 0.08 0.08 0.83 -0.75 4.63 4.86 1fbsA1 ASP 207 HB2 0.08 0.32 0.09 -0.04 2.71 3.16 1fbsA1 ASP 207 HB3 0.08 0.06 0.19 -0.04 2.70 2.99 1fbsA1 LYS 208 H 0.08 0.22 0.09 -0.55 8.42 8.26 1fbsA1 LYS 208 HA 0.09 0.11 0.32 -0.75 4.32 4.09 1fbsA1 LYS 208 HB2 0.05 0.01 0.11 -0.04 1.87 2.00 1fbsA1 LYS 208 HB3 0.06 0.06 0.14 -0.04 1.79 2.01 1fbsA1 LYS 208 HG2 0.05 0.01 -0.26 -0.04 1.46 1.21 1fbsA1 LYS 208 HG3 0.04 0.02 0.00 -0.04 1.46 1.48 1fbsA1 LYS 208 HD2 0.05 0.07 0.09 -0.04 1.69 1.86 1fbsA1 LYS 208 HD3 0.07 -0.43 0.03 -0.04 1.68 1.31 1fbsA1 LYS 208 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 1fbsA1 LYS 208 HE3 0.04 0.02 0.00 -0.04 2.99 3.01 1fbsA1 SER 209 H 0.08 0.08 -0.44 -0.55 8.46 7.64 1fbsA1 SER 209 HA 0.07 0.05 0.43 -0.75 4.49 4.29 1fbsA1 SER 209 HB2 0.09 0.01 0.11 -0.04 3.95 4.12 1fbsA1 SER 209 HB3 0.07 -0.04 0.08 -0.04 3.93 4.00 1fbsA1 ASN 210 H 0.12 0.66 -0.27 -0.55 8.53 8.50 1fbsA1 ASN 210 HA 0.28 0.10 0.81 -0.75 4.76 5.19 1fbsA1 ASN 210 HB2 0.11 0.33 0.14 -0.04 2.88 3.42 1fbsA1 ASN 210 HB3 0.20 -0.15 0.15 -0.04 2.79 2.95 1fbsA1 ASN 210 HD21 0.19 -0.09 0.09 -0.04 7.03 7.18 1fbsA1 ASN 210 HD22 0.00 0.62 0.26 -0.04 7.74 8.58 1fbsA1 GLU 211 H 0.09 0.44 -0.23 -0.55 8.60 8.35 1fbsA1 GLU 211 HA 0.13 0.16 0.32 -0.75 4.29 4.14 1fbsA1 GLU 211 HB2 0.04 0.05 0.18 -0.04 2.09 2.32 1fbsA1 GLU 211 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 1fbsA1 GLU 211 HG2 -0.05 -0.03 -0.04 -0.04 2.34 2.18 1fbsA1 GLU 211 HG3 -0.07 -0.01 -0.44 -0.04 2.34 1.78 1fbsA1 LYS 212 H -0.10 0.14 -0.21 -0.55 8.42 7.69 1fbsA1 LYS 212 HA -0.11 0.07 0.40 -0.75 4.32 3.92 1fbsA1 LYS 212 HB2 -0.56 0.03 0.03 -0.04 1.87 1.33 1fbsA1 LYS 212 HB3 -0.67 -0.02 -0.01 -0.04 1.79 1.05 1fbsA1 LYS 212 HG2 -0.18 0.00 0.01 -0.04 1.46 1.24 1fbsA1 LYS 212 HG3 -0.16 -0.01 0.02 -0.04 1.46 1.27 1fbsA1 LYS 212 HD2 -0.10 -0.03 -0.17 -0.04 1.69 1.35 1fbsA1 LYS 212 HD3 -0.09 0.04 -0.01 -0.04 1.68 1.58 1fbsA1 LYS 212 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1fbsA1 LYS 212 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1fbsA1 PHE 213 H 0.05 0.50 -0.29 -0.55 8.34 8.05 1fbsA1 PHE 213 HA 0.11 0.07 0.89 -0.75 4.62 4.93 1fbsA1 PHE 213 HB2 0.15 0.15 0.05 -0.04 3.15 3.46 1fbsA1 PHE 213 HB3 0.23 -0.14 0.03 -0.04 3.06 3.14 1fbsA1 PHE 213 HD2 0.08 0.00 -0.12 -0.04 7.28 7.20 1fbsA1 PHE 213 HE2 0.03 -0.00 -0.06 -0.04 7.38 7.31 1fbsA1 PHE 213 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.25 1fbsA1 ILE 214 H 0.19 0.51 0.02 -0.55 8.25 8.43 1fbsA1 ILE 214 HA -0.10 0.30 0.72 -0.75 4.18 4.35 1fbsA1 ILE 214 HB -0.06 0.02 -0.11 -0.04 1.89 1.70 1fbsA1 ILE 214 HG12 -0.17 -0.01 -0.27 -0.04 1.49 0.99 1fbsA1 ILE 214 HG13 -0.21 0.08 -0.08 -0.04 1.21 0.96 1fbsA1 ILE 214 HG23 0.14 -0.01 -0.12 -0.04 0.93 0.89 1fbsA1 ILE 214 HD13 -0.27 -0.04 -0.14 -0.04 0.88 0.39 1fbsA1 HIS 215 H -0.36 0.52 0.33 -0.55 8.41 8.36 1fbsA1 HIS 215 HA -0.03 0.18 0.60 -0.75 4.63 4.63 1fbsA1 HIS 215 HB2 0.11 -0.05 0.14 -0.04 3.26 3.42 1fbsA1 HIS 215 HB3 0.05 0.13 -0.08 -0.04 3.20 3.26 1fbsA1 HIS 215 HD2 0.02 0.45 -0.11 -0.04 6.97 7.29 1fbsA1 HIS 215 HE1 0.05 -0.14 -0.08 -0.04 7.75 7.54 1fbsA1 TRP 216 H 0.37 0.16 0.14 -0.55 7.97 8.09 1fbsA1 TRP 216 HA 0.13 0.12 0.62 -0.75 4.62 4.74 1fbsA1 TRP 216 HB2 0.12 -0.02 0.09 -0.04 3.23 3.38 1fbsA1 TRP 216 HB3 0.13 0.09 -0.02 -0.04 3.23 3.38 1fbsA1 TRP 216 HD1 0.10 0.03 -0.02 -0.04 7.22 7.29 1fbsA1 TRP 216 HE1 0.10 -0.01 -0.10 -0.04 10.20 10.15 1fbsA1 TRP 216 HE3 0.20 0.02 -0.04 -0.04 7.59 7.72 1fbsA1 TRP 216 HZ2 -0.10 -0.01 -0.08 -0.04 7.44 7.21 1fbsA1 TRP 216 HZ3 0.49 0.00 -0.25 -0.04 7.13 7.33 1fbsA1 TRP 216 HH2 0.63 0.02 -0.10 -0.04 7.19 7.70 1fbsA1 SER 217 H 0.39 0.68 0.31 -0.55 8.46 9.29 1fbsA1 SER 217 HA 0.26 0.04 0.41 -0.75 4.49 4.45 1fbsA1 SER 217 HB2 0.16 0.07 -0.05 -0.04 3.95 4.09 1fbsA1 SER 217 HB3 0.24 -0.05 -0.10 -0.04 3.93 3.98 1fbsA1 THR 218 H 0.19 0.13 0.15 -0.55 8.28 8.20 1fbsA1 THR 218 HA 0.12 0.11 0.43 -0.75 4.39 4.30 1fbsA1 THR 218 HB 0.06 0.02 0.10 -0.04 4.32 4.46 1fbsA1 THR 218 HG23 0.07 0.00 0.07 -0.04 1.22 1.32 1fbsA1 SER 219 H 0.13 -0.13 -0.31 -0.55 8.46 7.60 1fbsA1 SER 219 HA 0.07 0.12 0.37 -0.75 4.49 4.29 1fbsA1 SER 219 HB2 0.07 0.00 0.05 -0.04 3.95 4.03 1fbsA1 SER 219 HB3 0.10 -0.03 0.08 -0.04 3.93 4.04 1fbsA1 GLY 220 H 0.10 0.11 0.00 -0.55 8.43 8.10 1fbsA1 GLY 220 HA2 0.09 0.23 1.02 -0.51 4.01 4.84 1fbsA1 GLY 220 HA3 0.08 0.03 0.24 -0.51 4.01 3.86 1fbsA1 GLU 221 H 0.14 0.21 0.08 -0.55 8.60 8.48 1fbsA1 GLU 221 HA 0.32 0.01 0.35 -0.75 4.29 4.21 1fbsA1 GLU 221 HB2 0.13 0.05 -0.02 -0.04 2.09 2.21 1fbsA1 GLU 221 HB3 0.20 0.01 0.17 -0.04 1.99 2.34 1fbsA1 GLU 221 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 1fbsA1 GLU 221 HG3 0.07 -0.03 0.09 -0.04 2.34 2.43 1fbsA1 SER 222 H 0.50 0.11 -0.00 -0.55 8.46 8.52 1fbsA1 SER 222 HA 0.58 0.20 0.83 -0.75 4.49 5.35 1fbsA1 SER 222 HB2 0.24 0.11 -0.02 -0.04 3.95 4.24 1fbsA1 SER 222 HB3 0.23 0.18 -0.21 -0.04 3.93 4.09 1fbsA1 ILE 223 H 0.26 0.65 0.32 -0.55 8.25 8.94 1fbsA1 ILE 223 HA -0.34 0.15 0.79 -0.75 4.18 4.02 1fbsA1 ILE 223 HB -0.17 -0.04 0.10 -0.04 1.89 1.74 1fbsA1 ILE 223 HG12 -1.35 0.02 -0.13 -0.04 1.49 -0.02 1fbsA1 ILE 223 HG13 -0.87 -0.04 -0.16 -0.04 1.21 0.09 1fbsA1 ILE 223 HG23 -0.34 0.00 -0.24 -0.04 0.93 0.31 1fbsA1 ILE 223 HD13 -1.43 0.00 -0.12 -0.04 0.88 -0.71 1fbsA1 VAL 224 H -0.21 0.88 0.33 -0.55 8.24 8.68 1fbsA1 VAL 224 HA -0.04 0.22 1.17 -0.75 4.13 4.72 1fbsA1 VAL 224 HB -0.47 0.05 0.01 -0.04 2.12 1.67 1fbsA1 VAL 224 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.63 1fbsA1 VAL 224 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.72 1fbsA1 VAL 225 H -0.00 0.98 0.31 -0.55 8.24 8.98 1fbsA1 VAL 225 HA -0.10 0.35 0.92 -0.75 4.13 4.55 1fbsA1 VAL 225 HB 0.14 -0.04 0.23 -0.04 2.12 2.41 1fbsA1 VAL 225 HG13 -0.12 -0.00 -0.11 -0.04 0.97 0.69 1fbsA1 VAL 225 HG23 -0.24 0.01 -0.11 -0.04 0.95 0.56 1fbsA1 PRO 226 HA 0.04 -0.01 0.41 -0.51 4.44 4.37 1fbsA1 PRO 226 HB2 0.07 0.07 0.07 -0.04 2.28 2.44 1fbsA1 PRO 226 HB3 0.06 -0.03 0.05 -0.04 2.02 2.06 1fbsA1 PRO 226 HG2 0.15 0.18 -0.09 -0.04 2.03 2.23 1fbsA1 PRO 226 HG3 0.08 -0.04 -0.08 -0.04 2.03 1.95 1fbsA1 PRO 226 HD2 0.04 0.25 -0.13 -0.04 3.68 3.80 1fbsA1 PRO 226 HD3 -0.15 0.28 -0.37 -0.04 3.65 3.37 1fbsA1 ASN 227 H 0.10 0.25 -0.21 -0.55 8.53 8.13 1fbsA1 ASN 227 HA 0.07 0.21 0.75 -0.75 4.76 5.03 1fbsA1 ASN 227 HB2 0.07 0.12 -0.17 -0.04 2.88 2.86 1fbsA1 ASN 227 HB3 0.13 -0.01 0.11 -0.04 2.79 2.98 1fbsA1 ASN 227 HD21 0.04 -0.02 0.02 -0.04 7.03 7.03 1fbsA1 ASN 227 HD22 0.05 0.11 0.02 -0.04 7.74 7.87 1fbsA1 ARG 228 H 0.02 0.71 0.29 -0.55 8.46 8.92 1fbsA1 ARG 228 HA -0.26 0.08 0.45 -0.75 4.34 3.85 1fbsA1 ARG 228 HB2 -0.56 0.19 0.17 -0.04 1.90 1.66 1fbsA1 ARG 228 HB3 -0.21 -0.10 0.24 -0.04 1.80 1.69 1fbsA1 ARG 228 HG2 -0.58 -0.06 -0.26 -0.04 1.67 0.73 1fbsA1 ARG 228 HG3 -2.24 -0.03 0.03 -0.04 1.67 -0.61 1fbsA1 ARG 228 HD2 -0.56 -0.08 -0.01 -0.04 3.22 2.54 1fbsA1 ARG 228 HD3 -0.94 0.10 0.02 -0.04 3.22 2.36 1fbsA1 GLU 229 H -0.06 0.12 -0.03 -0.55 8.60 8.08 1fbsA1 GLU 229 HA -0.08 0.06 0.43 -0.75 4.29 3.94 1fbsA1 GLU 229 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.11 1fbsA1 GLU 229 HB3 -0.02 0.07 -0.00 -0.04 1.99 1.99 1fbsA1 GLU 229 HG2 -0.01 0.06 0.04 -0.04 2.34 2.38 1fbsA1 GLU 229 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 1fbsA1 ARG 230 H 0.06 0.10 -0.19 -0.55 8.46 7.88 1fbsA1 ARG 230 HA 0.01 0.06 0.42 -0.75 4.34 4.07 1fbsA1 ARG 230 HB2 0.26 0.10 0.10 -0.04 1.90 2.31 1fbsA1 ARG 230 HB3 0.42 0.05 -0.00 -0.04 1.80 2.23 1fbsA1 ARG 230 HG2 0.08 -0.11 0.00 -0.04 1.67 1.61 1fbsA1 ARG 230 HG3 0.13 0.04 0.01 -0.04 1.67 1.81 1fbsA1 ARG 230 HD2 0.11 0.01 -0.01 -0.04 3.22 3.28 1fbsA1 ARG 230 HD3 0.27 0.05 -0.01 -0.04 3.22 3.49 1fbsA1 PHE 231 H 0.19 0.54 -0.15 -0.55 8.34 8.36 1fbsA1 PHE 231 HA -0.07 0.04 0.44 -0.75 4.62 4.28 1fbsA1 PHE 231 HB2 0.05 0.17 0.16 -0.04 3.15 3.48 1fbsA1 PHE 231 HB3 -0.09 0.11 0.26 -0.04 3.06 3.30 1fbsA1 PHE 231 HD2 0.00 0.04 -0.04 -0.04 7.28 7.24 1fbsA1 PHE 231 HE2 -0.34 0.01 -0.10 -0.04 7.38 6.90 1fbsA1 PHE 231 HZ -1.14 0.02 -0.11 -0.04 7.32 6.05 1fbsA1 VAL 232 H -0.04 0.64 0.00 -0.55 8.24 8.30 1fbsA1 VAL 232 HA -0.42 -0.06 0.41 -0.75 4.13 3.30 1fbsA1 VAL 232 HB -0.10 0.13 0.21 -0.04 2.12 2.33 1fbsA1 VAL 232 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.74 1fbsA1 VAL 232 HG23 -0.00 0.04 0.08 -0.04 0.95 1.02 1fbsA1 GLN 233 H -0.15 0.48 -0.09 -0.55 8.47 8.17 1fbsA1 GLN 233 HA -0.14 0.09 0.60 -0.75 4.36 4.16 1fbsA1 GLN 233 HB2 -0.09 0.00 0.07 -0.04 2.15 2.09 1fbsA1 GLN 233 HB3 -0.08 -0.05 0.08 -0.04 2.02 1.93 1fbsA1 GLN 233 HG2 -0.09 0.30 0.23 -0.04 2.40 2.79 1fbsA1 GLN 233 HG3 -0.11 0.03 -0.01 -0.04 2.39 2.26 1fbsA1 GLN 233 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.82 1fbsA1 GLN 233 HE22 -0.05 -0.00 0.01 -0.04 7.69 7.61 1fbsA1 GLU 234 H -0.36 0.40 -0.15 -0.55 8.60 7.95 1fbsA1 GLU 234 HA -0.27 0.22 0.96 -0.75 4.29 4.44 1fbsA1 GLU 234 HB2 -1.25 0.14 0.09 -0.04 2.09 1.03 1fbsA1 GLU 234 HB3 -0.87 -0.02 0.03 -0.04 1.99 1.09 1fbsA1 GLU 234 HG2 -0.26 -0.06 -0.07 -0.04 2.34 1.91 1fbsA1 GLU 234 HG3 -0.31 -0.04 -0.02 -0.04 2.34 1.93 1fbsA1 VAL 235 H -0.46 0.46 0.12 -0.55 8.24 7.82 1fbsA1 VAL 235 HA -0.10 0.25 1.03 -0.75 4.13 4.56 1fbsA1 VAL 235 HB -0.44 0.02 0.14 -0.04 2.12 1.79 1fbsA1 VAL 235 HG13 0.11 0.00 -0.13 -0.04 0.97 0.92 1fbsA1 VAL 235 HG23 -0.06 0.01 -0.11 -0.04 0.95 0.75 1fbsA1 LEU 236 H -0.78 0.55 0.20 -0.55 8.37 7.80 1fbsA1 LEU 236 HA -0.17 0.03 0.35 -0.75 4.35 3.80 1fbsA1 LEU 236 HB2 -1.06 -0.02 0.01 -0.04 1.64 0.52 1fbsA1 LEU 236 HB3 -0.40 0.18 0.19 -0.04 1.64 1.57 1fbsA1 LEU 236 HG -0.07 0.12 -0.25 -0.04 1.64 1.40 1fbsA1 LEU 236 HD13 -0.31 -0.01 -0.06 -0.04 0.93 0.51 1fbsA1 LEU 236 HD23 -0.08 -0.01 -0.27 -0.04 0.89 0.49 1fbsA1 ALA 237 H -0.22 0.37 -0.20 -0.55 8.40 7.79 1fbsA1 ALA 237 HA -0.06 0.01 0.20 -0.75 4.34 3.73 1fbsA1 ALA 237 HB3 -0.12 0.03 -0.02 -0.04 1.41 1.27 1fbsA1 LYS 238 H -0.12 0.26 -0.98 -0.55 8.42 7.03 1fbsA1 LYS 238 HA -0.17 0.15 0.80 -0.75 4.32 4.35 1fbsA1 LYS 238 HB2 -0.23 0.13 0.05 -0.04 1.87 1.78 1fbsA1 LYS 238 HB3 -0.38 -0.04 -0.04 -0.04 1.79 1.28 1fbsA1 LYS 238 HG2 -0.15 -0.03 -0.11 -0.04 1.46 1.12 1fbsA1 LYS 238 HG3 -0.15 -0.04 -0.29 -0.04 1.46 0.94 1fbsA1 LYS 238 HD2 -0.12 0.12 0.06 -0.04 1.69 1.71 1fbsA1 LYS 238 HD3 -0.17 -0.07 -0.01 -0.04 1.68 1.40 1fbsA1 LYS 238 HE2 -0.07 -0.05 0.03 -0.04 2.99 2.85 1fbsA1 LYS 238 HE3 -0.10 -0.07 -0.01 -0.04 2.99 2.77 1fbsA1 TYR 239 H 0.02 0.40 0.09 -0.55 8.29 8.25 1fbsA1 TYR 239 HA -0.26 0.13 0.67 -0.75 4.56 4.35 1fbsA1 TYR 239 HB2 -0.17 -0.01 0.03 -0.04 3.06 2.86 1fbsA1 TYR 239 HB3 -0.62 -0.04 -0.02 -0.04 2.98 2.26 1fbsA1 TYR 239 HD2 -0.16 0.07 -0.00 -0.04 7.15 7.01 1fbsA1 TYR 239 HE2 -0.05 -0.00 -0.06 -0.04 6.85 6.69 1fbsA1 PHE 240 H 0.08 0.67 -0.09 -0.55 8.34 8.45 1fbsA1 PHE 240 HA 0.03 0.17 0.80 -0.75 4.62 4.86 1fbsA1 PHE 240 HB2 -0.04 -0.03 0.07 -0.04 3.15 3.11 1fbsA1 PHE 240 HB3 0.04 -0.04 0.01 -0.04 3.06 3.03 1fbsA1 PHE 240 HD2 0.02 -0.01 -0.09 -0.04 7.28 7.17 1fbsA1 PHE 240 HE2 0.09 -0.02 -0.12 -0.04 7.38 7.29 1fbsA1 PHE 240 HZ -0.34 -0.01 -0.15 -0.04 7.32 6.78 1fbsA1 LYS 241 H -0.01 0.16 -0.28 -0.55 8.42 7.74 1fbsA1 LYS 241 HA 0.02 0.08 0.28 -0.75 4.32 3.95 1fbsA1 LYS 241 HB2 0.02 -0.03 -0.02 -0.04 1.87 1.81 1fbsA1 LYS 241 HB3 0.02 -0.04 0.00 -0.04 1.79 1.73 1fbsA1 LYS 241 HG2 -0.06 0.06 -0.09 -0.04 1.46 1.33 1fbsA1 LYS 241 HG3 -0.04 -0.05 -0.01 -0.04 1.46 1.33 1fbsA1 LYS 241 HD2 -0.04 -0.12 0.07 -0.04 1.69 1.56 1fbsA1 LYS 241 HD3 -0.06 0.40 0.04 -0.04 1.68 2.02 1fbsA1 LYS 241 HE2 -0.06 -0.10 0.03 -0.04 2.99 2.82 1fbsA1 LYS 241 HE3 -0.08 -0.01 0.07 -0.04 2.99 2.93 1fbsA1 HIS 242 H 0.08 0.10 0.16 -0.55 8.41 8.21 1fbsA1 HIS 242 HA -0.00 -0.02 0.37 -0.75 4.63 4.23 1fbsA1 HIS 242 HB2 -0.00 -0.05 -0.07 -0.04 3.26 3.10 1fbsA1 HIS 242 HB3 0.01 0.15 0.00 -0.04 3.20 3.32 1fbsA1 HIS 242 HD2 -0.00 0.01 -0.05 -0.04 6.97 6.88 1fbsA1 HIS 242 HE1 0.00 -0.02 0.00 -0.04 7.75 7.70 1fbsA1 SER 243 H 0.07 0.19 0.00 -0.55 8.46 8.18 1fbsA1 SER 243 HA -0.03 0.09 0.64 -0.75 4.49 4.44 1fbsA1 SER 243 HB2 0.10 0.17 -0.33 -0.04 3.95 3.85 1fbsA1 SER 243 HB3 0.09 0.14 -0.09 -0.04 3.93 4.03 1fbsA1 ASN 244 H -0.01 0.17 0.18 -0.55 8.53 8.32 1fbsA1 ASN 244 HA 0.02 0.23 0.61 -0.75 4.76 4.87 1fbsA1 ASN 244 HB2 0.04 -0.10 0.18 -0.04 2.88 2.96 1fbsA1 ASN 244 HB3 0.02 0.20 -0.10 -0.04 2.79 2.87 1fbsA1 ASN 244 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.98 1fbsA1 ASN 244 HD22 0.01 0.10 -0.07 -0.04 7.74 7.74 1fbsA1 PHE 245 H 0.15 0.22 0.16 -0.55 8.34 8.31 1fbsA1 PHE 245 HA 0.01 0.12 0.40 -0.75 4.62 4.40 1fbsA1 PHE 245 HB2 -0.07 0.04 0.15 -0.04 3.15 3.23 1fbsA1 PHE 245 HB3 -0.11 0.00 0.11 -0.04 3.06 3.02 1fbsA1 PHE 245 HD2 -0.15 -0.00 -0.03 -0.04 7.28 7.06 1fbsA1 PHE 245 HE2 -1.50 0.06 -0.03 -0.04 7.38 5.88 1fbsA1 PHE 245 HZ -0.79 0.06 -0.04 -0.04 7.32 6.51 1fbsA1 ALA 246 H 0.06 0.12 -0.05 -0.55 8.40 7.98 1fbsA1 ALA 246 HA -0.15 0.11 0.40 -0.75 4.34 3.95 1fbsA1 ALA 246 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1fbsA1 SER 247 H -0.05 0.04 -0.33 -0.55 8.46 7.57 1fbsA1 SER 247 HA -0.11 0.10 0.41 -0.75 4.49 4.13 1fbsA1 SER 247 HB2 -0.06 0.01 0.08 -0.04 3.95 3.94 1fbsA1 SER 247 HB3 -0.05 -0.06 0.15 -0.04 3.93 3.93 1fbsA1 PHE 248 H -0.05 0.40 -0.12 -0.55 8.34 8.02 1fbsA1 PHE 248 HA -0.39 0.05 0.41 -0.75 4.62 3.94 1fbsA1 PHE 248 HB2 -0.29 0.02 0.07 -0.04 3.15 2.91 1fbsA1 PHE 248 HB3 -0.36 0.09 0.20 -0.04 3.06 2.95 1fbsA1 PHE 248 HD2 -0.63 0.00 -0.06 -0.04 7.28 6.55 1fbsA1 PHE 248 HE2 -0.45 0.02 -0.11 -0.04 7.38 6.80 1fbsA1 PHE 248 HZ -0.38 0.03 -0.11 -0.04 7.32 6.83 1fbsA1 VAL 249 H -0.41 0.66 0.03 -0.55 8.24 7.97 1fbsA1 VAL 249 HA -0.67 0.02 0.35 -0.75 4.13 3.07 1fbsA1 VAL 249 HB -0.32 0.05 0.10 -0.04 2.12 1.91 1fbsA1 VAL 249 HG13 0.07 -0.00 -0.09 -0.04 0.97 0.91 1fbsA1 VAL 249 HG23 -0.94 0.04 0.01 -0.04 0.95 0.02 1fbsA1 ARG 250 H -0.25 0.48 -0.33 -0.55 8.46 7.80 1fbsA1 ARG 250 HA -0.13 0.01 0.43 -0.75 4.34 3.90 1fbsA1 ARG 250 HB2 -0.11 -0.01 0.12 -0.04 1.90 1.86 1fbsA1 ARG 250 HB3 -0.18 0.13 0.18 -0.04 1.80 1.89 1fbsA1 ARG 250 HG2 -0.15 0.01 -0.24 -0.04 1.67 1.25 1fbsA1 ARG 250 HG3 -0.10 -0.03 0.04 -0.04 1.67 1.54 1fbsA1 ARG 250 HD2 -0.06 -0.02 -0.01 -0.04 3.22 3.09 1fbsA1 ARG 250 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.07 1fbsA1 GLN 251 H -0.46 0.44 -0.21 -0.55 8.47 7.70 1fbsA1 GLN 251 HA -0.44 -0.00 0.43 -0.75 4.36 3.59 1fbsA1 GLN 251 HB2 -1.33 0.20 0.19 -0.04 2.15 1.17 1fbsA1 GLN 251 HB3 -2.19 -0.11 0.01 -0.04 2.02 -0.31 1fbsA1 GLN 251 HG2 -0.41 0.14 0.14 -0.04 2.40 2.23 1fbsA1 GLN 251 HG3 -0.50 -0.07 0.02 -0.04 2.39 1.80 1fbsA1 GLN 251 HE21 -0.13 -0.03 0.00 -0.04 6.97 6.77 1fbsA1 GLN 251 HE22 -0.23 0.01 -0.02 -0.04 7.69 7.41 1fbsA1 LEU 252 H -0.68 0.52 -0.08 -0.55 8.37 7.58 1fbsA1 LEU 252 HA -0.13 -0.03 0.34 -0.75 4.35 3.78 1fbsA1 LEU 252 HB2 -0.64 0.07 0.15 -0.04 1.64 1.19 1fbsA1 LEU 252 HB3 -0.39 0.05 -0.12 -0.04 1.64 1.14 1fbsA1 LEU 252 HG -1.33 0.02 -0.09 -0.04 1.64 0.21 1fbsA1 LEU 252 HD13 -1.33 -0.02 -0.14 -0.04 0.93 -0.61 1fbsA1 LEU 252 HD23 -0.62 -0.01 -0.08 -0.04 0.89 0.13 1fbsA1 ASN 253 H -0.24 0.60 -0.09 -0.55 8.53 8.26 1fbsA1 ASN 253 HA -0.44 0.30 0.40 -0.75 4.76 4.26 1fbsA1 ASN 253 HB2 -0.06 0.10 0.18 -0.04 2.88 3.06 1fbsA1 ASN 253 HB3 0.11 -0.08 0.02 -0.04 2.79 2.80 1fbsA1 ASN 253 HD21 0.12 -0.11 -0.02 -0.04 7.03 6.98 1fbsA1 ASN 253 HD22 0.07 -0.04 0.01 -0.04 7.74 7.74 1fbsA1 MET 254 H -0.14 0.48 -0.19 -0.55 8.47 8.07 1fbsA1 MET 254 HA -0.10 -0.01 0.39 -0.75 4.52 4.06 1fbsA1 MET 254 HB2 -0.17 0.14 0.13 -0.04 2.15 2.20 1fbsA1 MET 254 HB3 -0.27 -0.08 0.09 -0.04 2.03 1.73 1fbsA1 MET 254 HG2 -0.10 -0.06 0.06 -0.04 2.63 2.49 1fbsA1 MET 254 HG3 -0.14 0.33 0.12 -0.04 2.56 2.82 1fbsA1 MET 254 HE3 -0.12 -0.01 0.02 -0.04 2.10 1.94 1fbsA1 TYR 255 H 0.09 0.43 -0.50 -0.55 8.29 7.76 1fbsA1 TYR 255 HA 0.07 0.16 0.96 -0.75 4.56 5.00 1fbsA1 TYR 255 HB2 0.15 0.08 0.11 -0.04 3.06 3.36 1fbsA1 TYR 255 HB3 0.25 -0.07 0.20 -0.04 2.98 3.31 1fbsA1 TYR 255 HD2 0.01 0.19 0.01 -0.04 7.15 7.32 1fbsA1 TYR 255 HE2 0.02 -0.03 -0.00 -0.04 6.85 6.79 1fbsA1 GLY 256 H -0.01 0.55 -0.26 -0.55 8.43 8.17 1fbsA1 GLY 256 HA2 0.04 0.01 0.34 -0.51 4.01 3.89 1fbsA1 GLY 256 HA3 -0.05 0.08 0.70 -0.51 4.01 4.23 1fbsA1 TRP 257 H 0.15 0.44 -0.17 -0.55 7.97 7.84 1fbsA1 TRP 257 HA -0.02 0.34 0.80 -0.75 4.62 4.98 1fbsA1 TRP 257 HB2 -0.25 -0.05 -0.09 -0.04 3.23 2.80 1fbsA1 TRP 257 HB3 -0.08 -0.07 -0.20 -0.04 3.23 2.83 1fbsA1 TRP 257 HD1 0.02 0.10 -0.20 -0.04 7.22 7.11 1fbsA1 TRP 257 HE1 0.31 0.01 -0.06 -0.04 10.20 10.42 1fbsA1 TRP 257 HE3 0.13 -0.03 -0.58 -0.04 7.59 7.07 1fbsA1 TRP 257 HZ2 0.65 0.00 -0.07 -0.04 7.44 7.98 1fbsA1 TRP 257 HZ3 0.21 0.05 -0.04 -0.04 7.13 7.31 1fbsA1 TRP 257 HH2 0.73 -0.01 -0.11 -0.04 7.19 7.75 1fbsA1 HIS 258 H 0.26 0.62 0.30 -0.55 8.41 9.04 1fbsA1 HIS 258 HA 0.28 0.08 0.79 -0.75 4.63 5.03 1fbsA1 HIS 258 HB2 0.09 0.07 -0.04 -0.04 3.26 3.35 1fbsA1 HIS 258 HB3 0.11 -0.05 0.06 -0.04 3.20 3.28 1fbsA1 HIS 258 HD2 -0.00 0.16 -0.18 -0.04 6.97 6.90 1fbsA1 HIS 258 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.64 1fbsA1 LYS 259 H 0.33 0.08 0.13 -0.55 8.42 8.41 1fbsA1 LYS 259 HA -0.04 0.19 0.55 -0.75 4.32 4.27 1fbsA1 LYS 259 HB2 0.15 -0.07 0.11 -0.04 1.87 2.02 1fbsA1 LYS 259 HB3 0.02 -0.04 0.10 -0.04 1.79 1.82 1fbsA1 LYS 259 HG2 -0.26 0.32 -0.15 -0.04 1.46 1.33 1fbsA1 LYS 259 HG3 -0.45 -0.07 0.14 -0.04 1.46 1.04 1fbsA1 LYS 259 HD2 -1.45 -0.06 0.02 -0.04 1.69 0.16 1fbsA1 LYS 259 HD3 -0.44 -0.05 -0.01 -0.04 1.68 1.14 1fbsA1 LYS 259 HE2 -0.49 0.04 0.01 -0.04 2.99 2.50 1fbsA1 LYS 259 HE3 -1.01 0.02 0.07 -0.04 2.99 2.03 1fbsA1 VAL 260 H -0.09 0.54 0.37 -0.55 8.24 8.51 1fbsA1 VAL 260 HA 0.02 0.08 0.57 -0.75 4.13 4.04 1fbsA1 VAL 260 HB -0.05 -0.05 0.06 -0.04 2.12 2.04 1fbsA1 VAL 260 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.89 1fbsA1 VAL 260 HG23 0.06 0.01 -0.11 -0.04 0.95 0.87 1fbsA1 GLN 261 H -0.02 0.09 0.13 -0.55 8.47 8.13 1fbsA1 GLN 261 HA -0.06 -0.01 0.36 -0.75 4.36 3.89 1fbsA1 GLN 261 HB2 -0.04 0.00 0.09 -0.04 2.15 2.16 1fbsA1 GLN 261 HB3 -0.02 -0.00 0.15 -0.04 2.02 2.10 1fbsA1 GLN 261 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.33 1fbsA1 GLN 261 HG3 -0.03 -0.03 -0.09 -0.04 2.39 2.20 1fbsA1 GLN 261 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 1fbsA1 GLN 261 HE22 -0.02 -0.06 -0.06 -0.04 7.69 7.51 1fbsA1 ASP 262 H -0.09 0.03 0.16 -0.55 8.40 7.96 1fbsA1 ASP 262 HA -0.12 0.07 0.42 -0.75 4.63 4.25 1fbsA1 ASP 262 HB2 -0.08 -0.03 0.04 -0.04 2.71 2.60 1fbsA1 ASP 262 HB3 -0.09 -0.00 -0.05 -0.04 2.70 2.51 1fbsA1 VAL 263 H -0.07 0.17 0.13 -0.55 8.24 7.92 1fbsA1 VAL 263 HA -0.03 0.17 0.88 -0.75 4.13 4.39 1fbsA1 VAL 263 HB -0.03 -0.06 0.11 -0.04 2.12 2.10 1fbsA1 VAL 263 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 1fbsA1 VAL 263 HG23 -0.03 0.03 -0.12 -0.04 0.95 0.79 1fbsA1 LYS 264 H -0.03 0.15 0.03 -0.55 8.42 8.03 1fbsA1 LYS 264 HA -0.03 0.26 0.37 -0.75 4.32 4.16 1fbsA1 LYS 264 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.85 1fbsA1 LYS 264 HB3 -0.02 -0.05 -0.05 -0.04 1.79 1.63 1fbsA1 LYS 264 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.33 1fbsA1 LYS 264 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.40 1fbsA1 LYS 264 HD2 -0.03 0.30 -0.13 -0.04 1.69 1.79 1fbsA1 LYS 264 HD3 -0.04 -0.09 -0.44 -0.04 1.68 1.07 1fbsA1 LYS 264 HE2 -0.04 -0.01 -0.12 -0.04 2.99 2.78 1fbsA1 LYS 264 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1fbsA1 SER 265 H -0.02 0.57 0.24 -0.55 8.46 8.71 1fbsA1 SER 265 HA -0.01 0.20 0.95 -0.75 4.49 4.87 1fbsA1 SER 265 HB2 -0.01 -0.05 0.07 -0.04 3.95 3.92 1fbsA1 SER 265 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.86 1fbsA1 GLY 266 H -0.01 0.16 0.15 -0.55 8.43 8.19 1fbsA1 GLY 266 HA2 -0.00 0.09 0.37 -0.51 4.01 3.96 1fbsA1 GLY 266 HA3 -0.00 0.01 0.38 -0.51 4.01 3.88 1fbsA1 SER 267 H -0.00 0.15 0.18 -0.55 8.46 8.24 1fbsA1 SER 267 HA -0.00 0.13 0.42 -0.75 4.49 4.28 1fbsA1 SER 267 HB2 -0.00 0.06 0.09 -0.04 3.95 4.06 1fbsA1 SER 267 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 1fbsA1 MET 268 H -0.00 0.02 -0.27 -0.55 8.47 7.67 1fbsA1 MET 268 HA -0.00 0.20 0.71 -0.75 4.52 4.67 1fbsA1 MET 268 HB2 -0.00 -0.03 0.03 -0.04 2.15 2.10 1fbsA1 MET 268 HB3 -0.00 0.02 0.06 -0.04 2.03 2.07 1fbsA1 MET 268 HG2 -0.00 -0.09 -0.08 -0.04 2.63 2.42 1fbsA1 MET 268 HG3 -0.00 -0.00 -0.00 -0.04 2.56 2.51 1fbsA1 MET 268 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 1fbsA1 LEU 269 H -0.01 0.42 -0.39 -0.55 8.37 7.85 1fbsA1 LEU 269 HA -0.01 0.01 0.05 -0.75 4.35 3.64 1fbsA1 LEU 269 HB2 -0.01 0.15 -0.04 -0.04 1.64 1.70 1fbsA1 LEU 269 HB3 -0.01 -0.07 0.13 -0.04 1.64 1.65 1fbsA1 LEU 269 HG -0.01 0.05 -0.29 -0.04 1.64 1.35 1fbsA1 LEU 269 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1fbsA1 LEU 269 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1fbsA1 SER 270 H -0.01 0.36 -0.08 -0.55 8.46 8.19 1fbsA1 SER 270 HA -0.01 0.21 0.58 -0.75 4.49 4.52 1fbsA1 SER 270 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.88 1fbsA1 SER 270 HB3 -0.01 0.02 -0.04 -0.04 3.93 3.86 1fbsA1 ASN 271 H -0.02 0.27 0.19 -0.55 8.53 8.42 1fbsA1 ASN 271 HA -0.04 0.17 0.77 -0.75 4.76 4.91 1fbsA1 ASN 271 HB2 -0.05 0.09 -0.23 -0.04 2.88 2.65 1fbsA1 ASN 271 HB3 -0.05 -0.03 0.02 -0.04 2.79 2.68 1fbsA1 ASN 271 HD21 -0.21 0.12 -0.14 -0.04 7.03 6.76 1fbsA1 ASN 271 HD22 -0.11 -0.09 -0.30 -0.04 7.74 7.20 1fbsA1 ASN 272 H -0.04 0.23 0.13 -0.55 8.53 8.30 1fbsA1 ASN 272 HA -0.00 0.07 0.68 -0.75 4.76 4.75 1fbsA1 ASN 272 HB2 -0.00 0.05 0.15 -0.04 2.88 3.04 1fbsA1 ASN 272 HB3 -0.02 0.07 0.29 -0.04 2.79 3.09 1fbsA1 ASN 272 HD21 0.03 0.05 0.04 -0.04 7.03 7.11 1fbsA1 ASN 272 HD22 0.02 0.05 0.07 -0.04 7.74 7.84 1fbsA1 ASP 273 H 0.01 0.26 0.26 -0.55 8.40 8.38 1fbsA1 ASP 273 HA -0.05 0.14 0.32 -0.75 4.63 4.29 1fbsA1 ASP 273 HB2 0.02 0.07 0.16 -0.04 2.71 2.93 1fbsA1 ASP 273 HB3 0.07 -0.05 0.09 -0.04 2.70 2.76 1fbsA1 SER 274 H 0.07 -0.01 -0.38 -0.55 8.46 7.59 1fbsA1 SER 274 HA 0.21 0.10 0.68 -0.75 4.49 4.73 1fbsA1 SER 274 HB2 0.06 0.08 0.08 -0.04 3.95 4.14 1fbsA1 SER 274 HB3 0.06 -0.21 0.19 -0.04 3.93 3.93 1fbsA1 ARG 275 H 0.05 0.36 -0.13 -0.55 8.46 8.19 1fbsA1 ARG 275 HA 0.11 0.29 0.71 -0.75 4.34 4.70 1fbsA1 ARG 275 HB2 0.02 -0.06 0.17 -0.04 1.90 1.98 1fbsA1 ARG 275 HB3 -0.04 0.04 0.22 -0.04 1.80 1.98 1fbsA1 ARG 275 HG2 -0.03 -0.03 -0.27 -0.04 1.67 1.29 1fbsA1 ARG 275 HG3 0.02 0.05 -0.01 -0.04 1.67 1.68 1fbsA1 ARG 275 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 1fbsA1 ARG 275 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1fbsA1 TRP 276 H 0.21 0.72 0.26 -0.55 7.97 8.61 1fbsA1 TRP 276 HA -0.18 0.18 0.95 -0.75 4.62 4.82 1fbsA1 TRP 276 HB2 0.02 -0.01 0.09 -0.04 3.23 3.29 1fbsA1 TRP 276 HB3 -0.43 -0.01 -0.08 -0.04 3.23 2.66 1fbsA1 TRP 276 HD1 -0.06 -0.04 -0.83 -0.04 7.22 6.25 1fbsA1 TRP 276 HE1 0.00 0.25 0.09 -0.04 10.20 10.50 1fbsA1 TRP 276 HE3 -0.17 0.00 -0.06 -0.04 7.59 7.31 1fbsA1 TRP 276 HZ2 0.17 -0.02 0.01 -0.04 7.44 7.56 1fbsA1 TRP 276 HZ3 0.18 -0.02 -0.01 -0.04 7.13 7.24 1fbsA1 TRP 276 HH2 0.16 -0.02 -0.01 -0.04 7.19 7.28 1fbsA1 GLU 277 H -0.32 0.26 0.16 -0.55 8.60 8.16 1fbsA1 GLU 277 HA -0.09 0.29 1.04 -0.75 4.29 4.78 1fbsA1 GLU 277 HB2 -0.07 -0.04 -0.13 -0.04 2.09 1.81 1fbsA1 GLU 277 HB3 -0.08 -0.01 0.06 -0.04 1.99 1.91 1fbsA1 GLU 277 HG2 0.07 0.08 -0.21 -0.04 2.34 2.24 1fbsA1 GLU 277 HG3 0.03 -0.02 -0.16 -0.04 2.34 2.15 1fbsA1 PHE 278 H 0.19 0.76 0.32 -0.55 8.34 9.05 1fbsA1 PHE 278 HA 0.20 0.31 0.94 -0.75 4.62 5.32 1fbsA1 PHE 278 HB2 0.11 -0.06 0.03 -0.04 3.15 3.19 1fbsA1 PHE 278 HB3 0.32 0.03 -0.18 -0.04 3.06 3.19 1fbsA1 PHE 278 HD2 0.08 0.05 -0.33 -0.04 7.28 7.04 1fbsA1 PHE 278 HE2 0.19 -0.01 -0.14 -0.04 7.38 7.38 1fbsA1 PHE 278 HZ 0.07 -0.04 -0.11 -0.04 7.32 7.20 1fbsA1 GLU 279 H 0.35 0.67 0.34 -0.55 8.60 9.41 1fbsA1 GLU 279 HA 0.36 0.16 1.05 -0.75 4.29 5.10 1fbsA1 GLU 279 HB2 0.09 0.11 0.16 -0.04 2.09 2.41 1fbsA1 GLU 279 HB3 0.15 -0.09 -0.04 -0.04 1.99 1.98 1fbsA1 GLU 279 HG2 0.13 0.02 0.02 -0.04 2.34 2.47 1fbsA1 GLU 279 HG3 0.05 0.17 -0.23 -0.04 2.34 2.29 1fbsA1 ASN 280 H -0.44 0.14 0.19 -0.55 8.53 7.88 1fbsA1 ASN 280 HA -1.00 0.15 0.56 -0.75 4.76 3.71 1fbsA1 ASN 280 HB2 -2.19 -0.09 0.03 -0.04 2.88 0.58 1fbsA1 ASN 280 HB3 -0.56 -0.01 0.09 -0.04 2.79 2.27 1fbsA1 ASN 280 HD21 -0.21 0.01 0.04 -0.04 7.03 6.82 1fbsA1 ASN 280 HD22 -0.97 -0.03 -0.06 -0.04 7.74 6.64 1fbsA1 GLU 281 H -0.27 0.24 0.20 -0.55 8.60 8.22 1fbsA1 GLU 281 HA -0.02 -0.09 0.25 -0.75 4.29 3.68 1fbsA1 GLU 281 HB2 -0.05 -0.04 0.16 -0.04 2.09 2.12 1fbsA1 GLU 281 HB3 -0.01 -0.10 0.10 -0.04 1.99 1.94 1fbsA1 GLU 281 HG2 0.12 -0.08 0.05 -0.04 2.34 2.38 1fbsA1 GLU 281 HG3 0.13 0.38 0.23 -0.04 2.34 3.04